smiles
stringlengths 1
2.03k
|
|---|
O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccc(O)cc1)c1ccc(Cl)cc1 |
CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4C#N)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1 |
CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cnn(C)c3)cc12 |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)Cc1ccc(O)cc1)C(C)C)C(C)C |
CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 |
CN(C)c1nccc2c1nnn2Cc1ccccc1F |
Cc1noc(C)c1Cn1cc(NC(=O)Cc2ccco2)cn1 |
O=C(c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O)N1CCCCC1 |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O)Cc1ccc(O)cc1 |
CCS(=O)(=O)c1ccc(OC2CCSCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 |
CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(-c3ccccc3)c2)cc1 |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O |
CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)nc2C1 |
c1cncc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1 |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O)Cc1ccc(O)cc1 |
O=C(O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O)CC(C)C |
COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1C21N=C(N)N(C2CC2)C1=O |
CC(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 |
CCOc1ccccc1Oc1ccc(C(=O)N(Cc2ccc(C(=O)O)cc2)CC2CC2)cc1 |
Cc1ccc(OC(=O)NC2CCCCC2)cc1-c1cccc(C(N)=O)c1 |
O=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3n2)c1)c1cccc(F)c1 |
O=C(NC1CCSCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 |
CN1Cc2c(C3=CCN(CC(=O)O)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21 |
NC(=O)c1sc2nc(-c3ccc(O)cc3)ccc2c1N |
NC(=O)c1sc2nc(-c3cccc4ccccc34)ccc2c1N |
O=C(NC1c2ccccc2-c2c(-c3cnc4ccccc4c3)cccc21)c1c(Br)cnc2[nH]cnc12 |
O=S(=O)(c1ccc(F)cc1)c1cnc2ccc(Cl)cc2c1N1CCOCC1 |
COc1ccc(CSC2c3cc(OC)cc(OC)c3[C@@H](c3ccccc3)[C@@H]2c2cc(OC)cc(OC)c2)cc1 |
O=C1CN2Cc3c(-c4ccccc4)csc3NC2=N1 |
O=C(Nc1cc(Cl)ccc1N1CCCCCC1)c1cnn2cccnc12 |
O=C(Cc1nc(N2CCOCC2)cc(=O)n1-c1ccccc1)N1CCc2ccccc21 |
Cc1ccc2c(N)nc(-c3ccccc3C)cc2c1 |
COc1ccc(-c2onc3c2CCc2c-3[nH]c3ccc(C)cc23)cc1Br |
COc1ccc([C@@H]2c3c(OC)cc(OC)cc3C(O)[C@H]2c2cc(OC)cc(OC)c2)cc1 |
c1ccc(Oc2ncccc2C2CCNCC2)cc1 |
NC(=O)[C@@H](c1ccccc1)N(Cc1cccc(F)c1)C(=O)c1ccccc1 |
Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N4CCC5(CC4)OCCO5)cn3)[C@H](C)C2)c1C |
O=C(Nc1ccccc1-n1cccn1)c1cccc2c1[nH]c1ccccc12 |
COc1cccc2c1N(Cc1ccccc1)C[C@@H](C)N(C(=O)Nc1cccnc1)[C@H]2C |
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cccc(F)c2F)cc1 |
Cc1ncc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)s1 |
O=C(Nc1ccccc1-n1cccn1)c1cccc2c1OCC2 |
CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C#N)ccc4C3)n2)c1 |
CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc2n1 |
Cc1csc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)n1 |
CC(=O)NC(c1nnc(CNC(=O)OC(C)(C)C)o1)c1nc2ccc(-c3ccccc3)cc2s1 |
CN(C)Cc1ccc(-c2cnc(NCc3ccon3)n3cnnc23)cc1 |
COc1ccc(-c2nc(/C=C3\NC(=O)CS3)sc2CC(=O)O)cc1 |
FC(F)(F)CCN(Cc1ccccc1C(F)(F)F)C1CCNCC1 |
O=c1c(-c2cccc(Br)c2)nc2ccccc2n1Cc1ccccc1 |
O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(-c2ccccc2)cc1 |
FC(F)(F)c1ccccc1CN(CC1CC1)C1CCNCC1 |
CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1 |
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(=O)N3CCOCC3)cc2n1 |
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1 |
CN1OC2(N=C1N)c1cc(-c3cccnn3)ccc1CC21CCc2ccccc2CC1 |
COc1cc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc(OC)c1 |
CCC(C(=O)O)N1Cc2sc(-c3ccc(-c4cccnc4)cc3)cc2S1(=O)=O |
Cn1c(CC(=O)N2CCc3c2cccc3C(F)(F)F)nc(N2CCOCC2)cc1=O |
CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 |
CC(Cc1cccc(C(F)(F)F)c1)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1 |
COc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc2ccccc12 |
CCn1c(NC(=O)c2ccnc(-n3ccnc3)c2)nc2ccccc21 |
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2Cl)s1 |
Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3 |
CCOc1ccccc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1 |
Fc1ccc(C(SCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 |
C=CCCCCCC(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)C)C(C)C)C(C)C |
O=c1[nH][nH]c(=O)c2nccnc12 |
c1ccc(-c2ccccc2OCCc2ccc(Cn3cc(-c4cccnc4)nn3)cc2)cc1 |
Cc1ccccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1 |
CC(C)CN(Cc1ccc(C#N)cc1)C1CCNCC1 |
COc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3CCCNC2=O)cc1OC |
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)[C@H](O)CCc1ccccc1 |
O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1F |
C[C@H]1CN(c2cc(N3Cc4c(cccc4-c4ccc(OC(F)(F)F)cc4)C3=O)ncn2)C[C@@H](C)O1 |
CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnsc3)ccc12 |
FC(F)(F)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1 |
CS(=O)(=O)C1CC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1 |
CNC(=O)c1nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C |
CC(=O)N1CCCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)C1 |
OC(COc1cccc(-c2cccc(Cl)c2)c1)CN1CCc2ccccc2C1 |
COc1ccccc1C1CCCN1C(=O)C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)N)cc2)C(O)C(C)O1 |
Nc1nccc(-n2ccc3ncccc32)n1 |
O=C(O)CCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2[nH]1 |
Cc1ccc(-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)c(OC2CCNCC2)c1 |
CNC(=O)c1cc(Oc2ccc3c(c2)C2C(O3)C2c2nc3ccc(C(F)(F)F)cc3[nH]2)ccn1 |
COc1ccc2[nH]c3c(CNC(=O)[C@@H](N)CCC(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)[C@@H](N)CCC(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 |
CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)n2c1CCCC2)c1ccccc1 |
CNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC(C)C)ncc1C(F)(F)F |
Nc1nccc(-n2ccc3ccc(F)cc32)n1 |
COc1cccc(F)c1Oc1ncccc1C1CCNCC1 |
CC(F)(F)c1cc(F)cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1 |
Nc1nccc(-n2ccc3ccccc32)n1 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O |
O=C(CCN1CCN(CCO)CC1)N1Cc2ccccc2CCc2ccccc21 |
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)CO)C1)CC2 |
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ChEMBL Molecule Generation Dataset
Dataset Description
ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
Task Description
For both distribution learning-based and goal-oriented molecule generation. That is to generate new molecules that has desirable properties measured by some oracles.
Dataset Statistics
1,941,405 molecules, including:
- 1,358,980 in train
- 194,123 in validation
- 388,302 in test
The random split has been made by Therapeutics Data Commons and the missing values have been removed.
References
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